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EC number: 283-911-8 | CAS number: 8016-63-5; 84775-83-7 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Salvia sclarea, Labiatae.
SMILES : CC(=CCCC(C)(C=C)OC(=O)C)C
MOL FOR: C12H20O2
MOL WT : 196.29
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.39
Log Kow (experimental): 3.93
Log Kow used by Water solubility estimates: 6.99
CAS No:000115 -95 -7
Name: LANALYL ACETATE
Refer : Griffin,s et al. (1999)
Log Kow used by water solubility estimates: 3.93
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -3.989
Water Solubility at 25 deg C (mg/L): 20.12
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.
The calculated water solubility is 20.12 mg/L at 25°C.
SMILES : C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
MOL FOR: C15H24
MOL WT : 204.36
Log Kow (estimated) : 6.99
Log Kow (experimental): not available from database
Hydrocarbon : -0.537
Log Water Solubility (in moles/L) : -7.202
Water Solubility at 25 deg C (mg/L): 0.01283
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of very low solubility of the substance.
The calculated water solubility is 0,01283 mg/L at 25°C.
The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 1590 mg/L at 25°C is reported for linalool (no data on purity, nor method, nor pH).
Major components of the substance (more than 78% of the composition) ranging between 0.01283 and 1590 mg/L at ambient temperature (literature and QSAR).
No study was conducted on the oil itself.
The test item is a natural complex substance (NCS). It is a UVCB with constituents of different solubility. Therefore the global solubility of the oil will depend on the loading rate (with varying ratio of constituents in the dissolved phase).
Even if the substance is a mixture of several constituents, three of them represent more than 78% of that mixture. Therefore a Weight of Evidence approach was considered and the water solubility of the major constituents of the substance was gathered (literature data or QSAR estimations).
Literature provided data for one major constituent of the substance:
- linalool WS ca 1590 mg/L at 25°C.
For two other major constituents of the substance, the dataset was completed with a valid QSAR estimation (supported by secondary literature, when available):
- linalyl acetate WS ca 20.12 mg/L at 25°C supported by OECD SIDs (30mg/L at 20°C) and HSDB (8.2mg/L at 25°C),
- germacrene D, WS ca 0.01283 mg/L at 25°C.
As no CSA is required for the tonnage band of concern, no key value was retained (nor calculated weighted WS nor worst-case).
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